MMsINC Database Search


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MMsINC code: MMs03421615

Type: Neutral
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)Cc1[n+](c2c([nH]1)cccc2)C(C)C

InChI:

InChI=1/C19H22N2O2/c1-13(2)21-16-8-6-5-7-15(16)20-19(21)12-14-9-10-17(22-3)18(11-14)23-4/h5-11,13H,12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4756 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -4.06413	SlogP: 3.73977	Reactive groups: 0

Topological Properties
Globularity: 0.158593	Sterimol/B1: 2.55897	Sterimol/B2: 3.25752	Sterimol/B3: 4.65748
Sterimol/B4: 7.81299	Sterimol/L: 14.3544

Surface and Volume Properties
Accessible surface: 563.905	Positive charged surface: 416.539	Negative charged surface: 147.366	Volume: 317.875
Hydrophobic surface: 477.503	Hydrophilic surface: 86.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.